CID 19585911

1005633-34-0

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₂

SMILES

CC1=NN(C=C1)CC2=NC3=CC=CC=C3C(=C2)C(=O)O

InChI

InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12-4-2-3-5-14(12)16-11/h2-8H,9H2,1H3,(H,19,20)

InChIKey

IVPLAALQJVNYEU-UHFFFAOYSA-N

Compound name

2-[(3-methylpyrazol-1-yl)methyl]quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.10077 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.108046	160.1
[M+Na]+	290.089988	170.8
[M-H]-	266.093494	163.6
[M+NH4]+	285.134593	174.8
[M+K]+	306.063928	165.5
[M+H-H2O]+	250.098030	151.2
[M+HCOO]-	312.098971	180.2
[M+CH3COO]-	326.114621	172.1
[M+Na-2H]-	288.075436	165.1
[M]+	267.10022142	162.9
[M]-	267.10131858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.